Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 18 5 333 322 55 Max 20 19 6 337 332 59 Sum 685 673 211 12039 11791 2085 bravais-lattice index = 14 lattice parameter (alat) = 5.5588 a.u. unit-cell volume = 121.4553 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.558750 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 116 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0010000 k( 7) = ( 0.0000000 0.1154701 -0.0408248), wk = 0.0060000 k( 8) = ( 0.0000000 0.1154701 0.0816497), wk = 0.0060000 k( 9) = ( 0.0000000 0.1154701 0.2041241), wk = 0.0060000 k( 10) = ( 0.0000000 0.1154701 0.3265986), wk = 0.0060000 k( 11) = ( 0.0000000 0.1154701 0.4490731), wk = 0.0060000 k( 12) = ( 0.0000000 0.1154701 -0.6531973), wk = 0.0060000 k( 13) = ( 0.0000000 0.1154701 -0.5307228), wk = 0.0060000 k( 14) = ( 0.0000000 0.1154701 -0.4082483), wk = 0.0060000 k( 15) = ( 0.0000000 0.1154701 -0.2857738), wk = 0.0060000 k( 16) = ( 0.0000000 0.1154701 -0.1632993), wk = 0.0060000 k( 17) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0060000 k( 18) = ( 0.0000000 0.2309401 0.0408248), wk = 0.0060000 k( 19) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0060000 k( 20) = ( 0.0000000 0.2309401 0.2857738), wk = 0.0060000 k( 21) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0060000 k( 22) = ( 0.0000000 0.2309401 -0.6940221), wk = 0.0060000 k( 23) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0060000 k( 24) = ( 0.0000000 0.2309401 -0.4490731), wk = 0.0060000 k( 25) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0060000 k( 26) = ( 0.0000000 0.2309401 -0.2041241), wk = 0.0060000 k( 27) = ( 0.0000000 0.3464102 -0.1224745), wk = 0.0060000 k( 28) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3464102 0.1224745), wk = 0.0060000 k( 30) = ( 0.0000000 0.3464102 0.2449490), wk = 0.0060000 k( 31) = ( 0.0000000 0.3464102 0.3674235), wk = 0.0060000 k( 32) = ( 0.0000000 0.3464102 -0.7348469), wk = 0.0060000 k( 33) = ( 0.0000000 0.3464102 -0.6123724), wk = 0.0060000 k( 34) = ( 0.0000000 0.3464102 -0.4898979), wk = 0.0060000 k( 35) = ( 0.0000000 0.3464102 -0.3674235), wk = 0.0060000 k( 36) = ( 0.0000000 0.3464102 -0.2449490), wk = 0.0060000 k( 37) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0060000 k( 38) = ( 0.0000000 0.4618802 -0.0408248), wk = 0.0060000 k( 39) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0060000 k( 40) = ( 0.0000000 0.4618802 0.2041241), wk = 0.0060000 k( 41) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0060000 k( 42) = ( 0.0000000 0.4618802 -0.7756718), wk = 0.0060000 k( 43) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0060000 k( 44) = ( 0.0000000 0.4618802 -0.5307228), wk = 0.0060000 k( 45) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0060000 k( 46) = ( 0.0000000 0.4618802 -0.2857738), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5773503 0.3265986), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5773503 0.4490731), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5773503 0.5715476), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5773503 0.6940221), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0030000 k( 53) = ( 0.1000000 0.1732051 -0.1224745), wk = 0.0120000 k( 54) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.1732051 0.2449490), wk = 0.0120000 k( 56) = ( 0.1000000 0.1732051 0.3674235), wk = 0.0120000 k( 57) = ( 0.1000000 0.1732051 -0.7348469), wk = 0.0120000 k( 58) = ( 0.1000000 0.1732051 -0.6123724), wk = 0.0060000 k( 59) = ( 0.1000000 0.2886751 -0.1632993), wk = 0.0120000 k( 60) = ( 0.1000000 0.2886751 -0.0408248), wk = 0.0120000 k( 61) = ( 0.1000000 0.2886751 0.0816497), wk = 0.0120000 k( 62) = ( 0.1000000 0.2886751 0.2041241), wk = 0.0120000 k( 63) = ( 0.1000000 0.2886751 0.3265986), wk = 0.0120000 k( 64) = ( 0.1000000 0.2886751 -0.7756718), wk = 0.0120000 k( 65) = ( 0.1000000 0.2886751 -0.6531973), wk = 0.0120000 k( 66) = ( 0.1000000 0.2886751 -0.5307228), wk = 0.0120000 k( 67) = ( 0.1000000 0.2886751 -0.4082483), wk = 0.0120000 k( 68) = ( 0.1000000 0.2886751 -0.2857738), wk = 0.0120000 k( 69) = ( 0.1000000 0.4041452 -0.2041241), wk = 0.0120000 k( 70) = ( 0.1000000 0.4041452 -0.0816497), wk = 0.0120000 k( 71) = ( 0.1000000 0.4041452 0.0408248), wk = 0.0120000 k( 72) = ( 0.1000000 0.4041452 0.1632993), wk = 0.0120000 k( 73) = ( 0.1000000 0.4041452 0.2857738), wk = 0.0120000 k( 74) = ( 0.1000000 0.4041452 -0.8164966), wk = 0.0120000 k( 75) = ( 0.1000000 0.4041452 -0.6940221), wk = 0.0120000 k( 76) = ( 0.1000000 0.4041452 -0.5715476), wk = 0.0120000 k( 77) = ( 0.1000000 0.4041452 -0.4490731), wk = 0.0120000 k( 78) = ( 0.1000000 0.4041452 -0.3265986), wk = 0.0120000 k( 79) = ( 0.1000000 -0.6350853 0.1632993), wk = 0.0120000 k( 80) = ( 0.1000000 -0.6350853 0.2857738), wk = 0.0120000 k( 81) = ( 0.1000000 -0.6350853 0.4082483), wk = 0.0120000 k( 82) = ( 0.1000000 -0.6350853 0.5307228), wk = 0.0120000 k( 83) = ( 0.1000000 -0.6350853 0.6531973), wk = 0.0120000 k( 84) = ( 0.1000000 -0.6350853 -0.4490731), wk = 0.0120000 k( 85) = ( 0.1000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 86) = ( 0.1000000 -0.6350853 -0.2041241), wk = 0.0120000 k( 87) = ( 0.1000000 -0.6350853 -0.0816497), wk = 0.0120000 k( 88) = ( 0.1000000 -0.6350853 0.0408248), wk = 0.0120000 k( 89) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0120000 k( 90) = ( 0.2000000 0.3464102 -0.1224745), wk = 0.0120000 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.3464102 -0.8573214), wk = 0.0120000 k( 93) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0120000 k( 94) = ( 0.2000000 0.3464102 -0.6123724), wk = 0.0060000 k( 95) = ( 0.2000000 -0.6928203 0.1224745), wk = 0.0120000 k( 96) = ( 0.2000000 -0.6928203 0.2449490), wk = 0.0120000 k( 97) = ( 0.2000000 -0.6928203 0.3674235), wk = 0.0120000 k( 98) = ( 0.2000000 -0.6928203 0.4898979), wk = 0.0120000 k( 99) = ( 0.2000000 -0.6928203 0.6123724), wk = 0.0120000 k( 100) = ( 0.2000000 -0.6928203 -0.4898979), wk = 0.0120000 k( 101) = ( 0.2000000 -0.6928203 -0.3674235), wk = 0.0120000 k( 102) = ( 0.2000000 -0.6928203 -0.2449490), wk = 0.0120000 k( 103) = ( 0.2000000 -0.6928203 -0.1224745), wk = 0.0120000 k( 104) = ( 0.2000000 -0.6928203 0.0000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0120000 k( 106) = ( 0.2000000 -0.5773503 0.2041241), wk = 0.0060000 k( 107) = ( 0.2000000 -0.5773503 0.4490731), wk = 0.0120000 k( 108) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0120000 k( 109) = ( 0.2000000 -0.5773503 -0.5307228), wk = 0.0120000 k( 110) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0060000 k( 111) = ( 0.3000000 -0.6350853 0.0408248), wk = 0.0120000 k( 112) = ( 0.3000000 -0.6350853 0.1632993), wk = 0.0120000 k( 113) = ( 0.3000000 -0.6350853 0.2857738), wk = 0.0120000 k( 114) = ( 0.3000000 -0.6350853 0.4082483), wk = 0.0060000 k( 115) = ( 0.3000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 116) = ( 0.3000000 -0.6350853 -0.2041241), wk = 0.0060000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0060000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0060000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0060000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0060000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0060000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0060000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0060000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0060000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0060000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0060000 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0060000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0060000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0060000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0060000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0060000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0060000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0060000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0060000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0060000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0060000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0060000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0060000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0060000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0060000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0060000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0060000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0060000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0060000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0060000 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0060000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0060000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0060000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0060000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0060000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0060000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0060000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0060000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0060000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030000 k( 53) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0120000 k( 54) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0120000 k( 56) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0120000 k( 57) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0120000 k( 58) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0060000 k( 59) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0120000 k( 60) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0120000 k( 61) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0120000 k( 62) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0120000 k( 63) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0120000 k( 64) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0120000 k( 65) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0120000 k( 66) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0120000 k( 67) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0120000 k( 68) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0120000 k( 69) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0120000 k( 70) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0120000 k( 71) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0120000 k( 72) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0120000 k( 73) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0120000 k( 74) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0120000 k( 75) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0120000 k( 76) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0120000 k( 77) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0120000 k( 78) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0120000 k( 79) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0120000 k( 80) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0120000 k( 81) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0120000 k( 82) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0120000 k( 83) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0120000 k( 84) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 85) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 86) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 87) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 88) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 89) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0120000 k( 90) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0120000 k( 91) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0120000 k( 93) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0120000 k( 94) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0060000 k( 95) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0120000 k( 96) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0120000 k( 97) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0120000 k( 98) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0120000 k( 99) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0120000 k( 100) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 101) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 102) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 103) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 104) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0120000 k( 106) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0060000 k( 107) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0120000 k( 108) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0120000 k( 109) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0120000 k( 110) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0060000 k( 111) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0120000 k( 112) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0120000 k( 113) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0120000 k( 114) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0060000 k( 115) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0120000 k( 116) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0060000 Dense grid: 12039 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 11791 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 88, 28) NL pseudopotentials 0.03 Mb ( 44, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 337) G-vector shells 0.00 Mb ( 133) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 88, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 19.99858, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 16.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 5.4 secs total energy = -202.62035045 Ry Harris-Foulkes estimate = -204.00980108 Ry estimated scf accuracy < 1.67492731 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-03, avg # of iterations = 3.1 total cpu time spent up to now is 9.3 secs total energy = -200.71722702 Ry Harris-Foulkes estimate = -206.05481610 Ry estimated scf accuracy < 19.97231972 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.8 secs total energy = -203.65816878 Ry Harris-Foulkes estimate = -203.69331306 Ry estimated scf accuracy < 0.20386785 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.3 total cpu time spent up to now is 15.2 secs total energy = -203.63622720 Ry Harris-Foulkes estimate = -203.66546486 Ry estimated scf accuracy < 0.08017065 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 2.8 total cpu time spent up to now is 18.2 secs total energy = -203.65124910 Ry Harris-Foulkes estimate = -203.65136683 Ry estimated scf accuracy < 0.00048308 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 3.3 total cpu time spent up to now is 22.4 secs total energy = -203.65160268 Ry Harris-Foulkes estimate = -203.65163461 Ry estimated scf accuracy < 0.00023457 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 24.6 secs total energy = -203.65158567 Ry Harris-Foulkes estimate = -203.65160599 Ry estimated scf accuracy < 0.00010444 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-07, avg # of iterations = 1.4 total cpu time spent up to now is 27.1 secs total energy = -203.65158949 Ry Harris-Foulkes estimate = -203.65159208 Ry estimated scf accuracy < 0.00001643 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 1.9 total cpu time spent up to now is 29.7 secs total energy = -203.65158792 Ry Harris-Foulkes estimate = -203.65159069 Ry estimated scf accuracy < 0.00000617 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.3 total cpu time spent up to now is 32.5 secs total energy = -203.65158949 Ry Harris-Foulkes estimate = -203.65158953 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 2.1 total cpu time spent up to now is 35.1 secs total energy = -203.65158945 Ry Harris-Foulkes estimate = -203.65158952 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37.6 secs total energy = -203.65158947 Ry Harris-Foulkes estimate = -203.65158947 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-11, avg # of iterations = 2.7 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -54.0045 -54.0045 -25.9850 -25.9850 -25.0067 -25.0067 -25.0067 -25.0067 -4.4525 -4.4525 12.7139 12.7139 12.7621 12.7621 12.7621 12.7621 16.1933 16.1933 16.1933 16.1933 16.2387 16.2387 17.1560 17.1560 17.1560 17.1560 19.1836 19.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 1456 PWs) bands (ev): -53.9993 -53.9993 -25.9959 -25.9959 -25.0272 -25.0272 -25.0095 -25.0095 -4.3291 -4.3291 12.0758 12.0758 12.3850 12.3850 12.4102 12.4102 16.3575 16.3575 16.3663 16.3663 16.4068 16.4068 17.5801 17.5801 17.5828 17.5828 19.7612 19.7612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 1465 PWs) bands (ev): -53.9908 -53.9908 -26.0265 -26.0265 -25.0807 -25.0807 -25.0169 -25.0169 -3.9944 -3.9944 10.7014 10.7014 11.6809 11.6809 11.6991 11.6991 16.6943 16.6943 16.7758 16.7758 16.7978 16.7978 18.5413 18.5413 18.5443 18.5443 21.0181 21.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 1453 PWs) bands (ev): -53.9755 -53.9755 -26.0661 -26.0661 -25.1411 -25.1411 -25.0259 -25.0259 -3.5518 -3.5518 9.3339 9.3339 11.0179 11.0179 11.0312 11.0312 17.2032 17.2032 17.3041 17.3041 17.3248 17.3248 19.5698 19.5698 19.5708 19.5708 22.1566 22.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 1471 PWs) bands (ev): -53.9706 -53.9706 -26.1015 -26.1015 -25.1882 -25.1882 -25.0342 -25.0342 -3.1640 -3.1640 8.3469 8.3469 10.5729 10.5729 10.5835 10.5835 17.7397 17.7397 17.7425 17.7425 17.8052 17.8052 20.3436 20.3436 20.3447 20.3447 22.5505 22.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1476 PWs) bands (ev): -53.9684 -53.9684 -26.1155 -26.1155 -25.2055 -25.2055 -25.0371 -25.0371 -3.0069 -3.0069 7.9843 7.9843 10.4167 10.4167 10.4264 10.4264 17.9337 17.9337 17.9441 17.9441 18.0894 18.0894 20.6298 20.6298 20.6318 20.6318 22.4768 22.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7543 0.7543 0.5873 0.5873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 1456 PWs) bands (ev): -53.9993 -53.9993 -25.9959 -25.9959 -25.0272 -25.0272 -25.0095 -25.0095 -4.3291 -4.3291 12.0758 12.0758 12.3850 12.3850 12.4102 12.4102 16.3575 16.3575 16.3663 16.3663 16.4068 16.4068 17.5801 17.5801 17.5828 17.5828 19.7612 19.7612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 1451 PWs) bands (ev): -53.9967 -53.9967 -25.9992 -25.9992 -25.0280 -25.0280 -25.0161 -25.0161 -4.2935 -4.2935 11.6512 11.6512 12.4855 12.4855 12.5180 12.5180 15.9897 15.9897 16.6384 16.6384 16.6700 16.6700 17.2312 17.2312 17.8390 17.8390 20.0831 20.0831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 1455 PWs) bands (ev): -53.9891 -53.9891 -26.0226 -26.0226 -25.0685 -25.0685 -25.0238 -25.0238 -4.0447 -4.0447 10.6937 10.6937 11.9285 11.9285 12.0611 12.0611 16.0067 16.0067 17.0361 17.0361 17.0722 17.0722 17.7501 17.7501 18.4877 18.4877 21.2353 21.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 1461 PWs) bands (ev): -53.9790 -53.9790 -26.0587 -26.0587 -25.1260 -25.1260 -25.0338 -25.0338 -3.6597 -3.6597 9.6333 9.6333 11.1316 11.1316 11.4126 11.4126 16.3662 16.3662 17.4785 17.4785 17.5373 17.5373 18.7000 18.7000 19.4058 19.4058 22.4380 22.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4491 ( 1464 PWs) bands (ev): -53.9695 -53.9695 -26.0944 -26.0944 -25.1763 -25.1763 -25.0433 -25.0433 -3.2727 -3.2727 8.7092 8.7092 10.5811 10.5811 10.8552 10.8552 16.9474 16.9474 17.8704 17.8704 17.9569 17.9569 19.6616 19.6616 20.1048 20.1048 23.1646 23.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.3569 0.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.6532 ( 1463 PWs) bands (ev): -53.9636 -53.9636 -26.1146 -26.1146 -25.2026 -25.2026 -25.0482 -25.0482 -3.0452 -3.0452 8.2051 8.2051 10.3737 10.3737 10.5264 10.5264 17.5630 17.5630 17.9948 17.9948 18.1008 18.1008 20.2908 20.2908 20.3877 20.3877 23.2833 23.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 1469 PWs) bands (ev): -53.9663 -53.9663 -26.1105 -26.1105 -25.1975 -25.1975 -25.0472 -25.0472 -3.0888 -3.0888 8.2990 8.2990 10.4777 10.4777 10.5013 10.5013 17.7024 17.7024 17.7636 17.7636 18.0141 18.0141 19.9230 19.9230 20.6290 20.6290 23.2478 23.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 1455 PWs) bands (ev): -53.9702 -53.9702 -26.0830 -26.0830 -25.1615 -25.1615 -25.0395 -25.0395 -3.3813 -3.3813 8.9724 8.9724 10.7200 10.7200 10.9309 10.9309 17.2100 17.2100 17.3067 17.3067 17.9153 17.9153 19.1501 19.1501 20.3011 20.3011 22.9016 22.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9223 0.9223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.2858 ( 1464 PWs) bands (ev): -53.9838 -53.9838 -26.0462 -26.0462 -25.1082 -25.1082 -25.0285 -25.0285 -3.7853 -3.7853 10.0304 10.0304 11.2101 11.2101 11.5829 11.5829 16.7678 16.7678 16.8080 16.8080 17.4614 17.4614 18.2301 18.2301 19.4932 19.4932 21.8989 21.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 1450 PWs) bands (ev): -53.9914 -53.9914 -26.0129 -26.0129 -25.0551 -25.0551 -25.0168 -25.0168 -4.1407 -4.1407 11.1952 11.1952 11.8467 11.8467 12.2194 12.2194 16.4426 16.4426 16.4884 16.4884 16.9165 16.9165 17.5951 17.5951 18.4902 18.4902 20.6242 20.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 1465 PWs) bands (ev): -53.9908 -53.9908 -26.0265 -26.0265 -25.0807 -25.0807 -25.0169 -25.0169 -3.9944 -3.9944 10.7014 10.7014 11.6809 11.6809 11.6991 11.6991 16.6943 16.6943 16.7758 16.7758 16.7978 16.7978 18.5413 18.5413 18.5443 18.5443 21.0181 21.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0408 ( 1455 PWs) bands (ev): -53.9891 -53.9891 -26.0226 -26.0226 -25.0685 -25.0685 -25.0238 -25.0238 -4.0447 -4.0447 10.6937 10.6937 11.9285 11.9285 12.0611 12.0611 16.0067 16.0067 17.0361 17.0361 17.0722 17.0722 17.7501 17.7501 18.4877 18.4877 21.2353 21.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 1463 PWs) bands (ev): -53.9859 -53.9859 -26.0373 -26.0373 -25.0833 -25.0833 -25.0415 -25.0415 -3.9217 -3.9217 10.1227 10.1227 12.0759 12.0759 12.1110 12.1110 15.4468 15.4468 17.4268 17.4268 17.4942 17.4942 17.5351 17.5351 18.4475 18.4475 22.2387 22.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2858 ( 1460 PWs) bands (ev): -53.9754 -53.9754 -26.0647 -26.0647 -25.1244 -25.1244 -25.0547 -25.0547 -3.6674 -3.6674 9.5472 9.5472 11.5687 11.5687 11.7466 11.7466 15.4546 15.4546 17.7023 17.7023 17.8958 17.8958 18.0878 18.0878 18.9454 18.9454 23.3135 23.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 1454 PWs) bands (ev): -53.9640 -53.9640 -26.0946 -26.0946 -25.1677 -25.1677 -25.0672 -25.0672 -3.3704 -3.3704 9.0931 9.0931 10.7961 10.7961 11.2421 11.2421 15.9369 15.9369 18.0721 18.0721 18.1784 18.1784 18.8599 18.8599 19.5276 19.5276 24.1932 24.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 1470 PWs) bands (ev): -53.9620 -53.9620 -26.1160 -26.1160 -25.1968 -25.1968 -25.0768 -25.0768 -3.1429 -3.1429 8.7729 8.7729 10.3122 10.3122 10.8103 10.8103 16.6641 16.6641 18.1245 18.1245 18.1959 18.1959 19.7157 19.7157 19.7321 19.7321 24.7462 24.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 1477 PWs) bands (ev): -53.9630 -53.9630 -26.1190 -26.1190 -25.2017 -25.2017 -25.0778 -25.0778 -3.0815 -3.0815 8.6574 8.6574 10.2800 10.2800 10.5720 10.5720 17.3955 17.3955 17.8817 17.8817 17.9412 17.9412 19.4128 19.4128 20.4018 20.4018 24.8499 24.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.6381 0.6381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4491 ( 1469 PWs) bands (ev): -53.9660 -53.9660 -26.1028 -26.1028 -25.1819 -25.1819 -25.0675 -25.0675 -3.2163 -3.2163 8.8509 8.8509 10.5726 10.5726 10.6117 10.6117 17.4656 17.4656 17.4965 17.4965 17.9233 17.9233 18.8172 18.8172 20.6273 20.6273 24.2776 24.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8683 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 1478 PWs) bands (ev): -53.9773 -53.9773 -26.0755 -26.0755 -25.1464 -25.1464 -25.0498 -25.0498 -3.4887 -3.4887 9.3415 9.3415 10.8015 10.8015 11.1389 11.1389 17.0548 17.0548 17.1316 17.1316 17.8528 17.8528 18.3113 18.3113 20.2712 20.2712 23.1356 23.1356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2041 ( 1464 PWs) bands (ev): -53.9838 -53.9838 -26.0462 -26.0462 -25.1082 -25.1082 -25.0285 -25.0285 -3.7853 -3.7853 10.0304 10.0304 11.2101 11.2101 11.5829 11.5829 16.7678 16.7678 16.8080 16.8080 17.4614 17.4614 18.2301 18.2301 19.4932 19.4932 21.8989 21.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 1453 PWs) bands (ev): -53.9755 -53.9755 -26.0661 -26.0661 -25.1411 -25.1411 -25.0259 -25.0259 -3.5518 -3.5518 9.3339 9.3339 11.0179 11.0179 11.0312 11.0312 17.2032 17.2032 17.3041 17.3041 17.3248 17.3248 19.5698 19.5698 19.5708 19.5708 22.1566 22.1566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0000 ( 1461 PWs) bands (ev): -53.9790 -53.9790 -26.0587 -26.0587 -25.1260 -25.1260 -25.0338 -25.0338 -3.6597 -3.6597 9.6333 9.6333 11.1316 11.1316 11.4126 11.4126 16.3662 16.3662 17.4785 17.4785 17.5373 17.5373 18.7000 18.7000 19.4058 19.4058 22.4380 22.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1225 ( 1460 PWs) bands (ev): -53.9754 -53.9754 -26.0647 -26.0647 -25.1244 -25.1244 -25.0547 -25.0547 -3.6674 -3.6674 9.5472 9.5472 11.5687 11.5687 11.7466 11.7466 15.4546 15.4546 17.7023 17.7023 17.8958 17.8958 18.0878 18.0878 18.9454 18.9454 23.3135 23.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2449 ( 1463 PWs) bands (ev): -53.9693 -53.9693 -26.0827 -26.0827 -25.1447 -25.1447 -25.0731 -25.0731 -3.5770 -3.5770 9.3404 9.3404 11.8113 11.8113 11.8503 11.8503 14.8377 14.8377 17.6791 17.6791 18.1759 18.1759 18.2169 18.2169 18.8446 18.8446 24.1608 24.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 1465 PWs) bands (ev): -53.9619 -53.9619 -26.1048 -26.1048 -25.1737 -25.1737 -25.0880 -25.0880 -3.4233 -3.4233 9.2520 9.2520 11.3651 11.3651 11.6000 11.6000 14.9638 14.9638 18.0580 18.0580 18.3548 18.3548 18.4150 18.4150 19.0555 19.0555 24.9230 24.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 1471 PWs) bands (ev): -53.9580 -53.9580 -26.1213 -26.1213 -25.1938 -25.1938 -25.1026 -25.1026 -3.2595 -3.2595 9.3167 9.3167 10.5579 10.5579 11.2040 11.2040 15.6287 15.6287 18.2936 18.2936 18.3519 18.3519 18.9299 18.9299 19.1975 19.1975 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.6124 ( 1468 PWs) bands (ev): -53.9556 -53.9556 -26.1257 -26.1257 -25.2000 -25.2000 -25.1075 -25.1075 -3.1446 -3.1446 9.3525 9.3525 10.0169 10.0169 10.8383 10.8383 16.5173 16.5173 18.1066 18.1066 18.1605 18.1605 19.0537 19.0537 19.7779 19.7779 26.6123 26.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4899 ( 1472 PWs) bands (ev): -53.9600 -53.9600 -26.1186 -26.1186 -25.1956 -25.1956 -25.0948 -25.0948 -3.1259 -3.1259 9.0344 9.0344 10.2018 10.2018 10.6121 10.6121 17.3658 17.3658 17.7895 17.7895 17.8775 17.8775 18.8021 18.8021 20.4161 20.4161 25.9343 25.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 1469 PWs) bands (ev): -53.9660 -53.9660 -26.1028 -26.1028 -25.1819 -25.1819 -25.0675 -25.0675 -3.2163 -3.2163 8.8509 8.8509 10.5726 10.5726 10.6117 10.6117 17.4656 17.4656 17.4965 17.4965 17.9233 17.9233 18.8172 18.8172 20.6273 20.6273 24.2776 24.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8683 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.2449 ( 1455 PWs) bands (ev): -53.9702 -53.9702 -26.0830 -26.0830 -25.1615 -25.1615 -25.0395 -25.0395 -3.3813 -3.3813 8.9724 8.9724 10.7200 10.7200 10.9309 10.9309 17.2100 17.2100 17.3067 17.3067 17.9153 17.9153 19.1501 19.1501 20.3011 20.3011 22.9016 22.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9223 0.9223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 1471 PWs) bands (ev): -53.9706 -53.9706 -26.1015 -26.1015 -25.1882 -25.1882 -25.0342 -25.0342 -3.1640 -3.1640 8.3469 8.3469 10.5729 10.5729 10.5835 10.5835 17.7397 17.7397 17.7425 17.7425 17.8052 17.8052 20.3436 20.3436 20.3447 20.3447 22.5505 22.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0408 ( 1464 PWs) bands (ev): -53.9695 -53.9695 -26.0944 -26.0944 -25.1763 -25.1763 -25.0433 -25.0433 -3.2727 -3.2727 8.7092 8.7092 10.5811 10.5811 10.8552 10.8552 16.9474 16.9474 17.8704 17.8704 17.9569 17.9569 19.6616 19.6616 20.1048 20.1048 23.1646 23.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.3569 0.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 1454 PWs) bands (ev): -53.9640 -53.9640 -26.0946 -26.0946 -25.1677 -25.1677 -25.0672 -25.0672 -3.3704 -3.3704 9.0931 9.0931 10.7961 10.7961 11.2421 11.2421 15.9369 15.9369 18.0721 18.0721 18.1784 18.1784 18.8599 18.8599 19.5276 19.5276 24.1932 24.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 1465 PWs) bands (ev): -53.9619 -53.9619 -26.1048 -26.1048 -25.1737 -25.1737 -25.0880 -25.0880 -3.4233 -3.4233 9.2520 9.2520 11.3651 11.3651 11.6000 11.6000 14.9638 14.9638 18.0580 18.0580 18.3548 18.3548 18.4150 18.4150 19.0555 19.0555 24.9230 24.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 1463 PWs) bands (ev): -53.9558 -53.9558 -26.1185 -26.1185 -25.1908 -25.1908 -25.0980 -25.0980 -3.4159 -3.4159 9.3387 9.3387 11.7170 11.7170 11.7597 11.7597 14.3818 14.3818 17.9212 17.9212 18.4618 18.4618 18.5070 18.5070 18.8540 18.8540 25.4517 25.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8846 0.8846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 1472 PWs) bands (ev): -53.9545 -53.9545 -26.1287 -26.1287 -25.2017 -25.2017 -25.1095 -25.1095 -3.3509 -3.3509 9.4764 9.4764 11.2749 11.2749 11.5715 11.5715 14.6848 14.6848 18.2393 18.2393 18.4555 18.4555 18.5017 18.5017 18.8463 18.8463 26.1752 26.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 1476 PWs) bands (ev): -53.9552 -53.9552 -26.1306 -26.1306 -25.2013 -25.2013 -25.1184 -25.1184 -3.2485 -3.2485 9.6608 9.6608 10.3765 10.3765 11.2110 11.2110 15.5209 15.5209 18.3187 18.3187 18.3726 18.3726 18.8869 18.8869 18.9603 18.9603 27.2840 27.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 1468 PWs) bands (ev): -53.9556 -53.9556 -26.1257 -26.1257 -25.2000 -25.2000 -25.1075 -25.1075 -3.1446 -3.1446 9.3525 9.3525 10.0169 10.0169 10.8383 10.8383 16.5173 16.5173 18.1066 18.1066 18.1605 18.1605 19.0537 19.0537 19.7779 19.7779 26.6123 26.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 1477 PWs) bands (ev): -53.9630 -53.9630 -26.1190 -26.1190 -25.2017 -25.2017 -25.0778 -25.0778 -3.0815 -3.0815 8.6574 8.6574 10.2800 10.2800 10.5720 10.5720 17.3955 17.3955 17.8817 17.8817 17.9412 17.9412 19.4128 19.4128 20.4018 20.4018 24.8499 24.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.6381 0.6381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2858 ( 1469 PWs) bands (ev): -53.9663 -53.9663 -26.1105 -26.1105 -25.1975 -25.1975 -25.0472 -25.0472 -3.0888 -3.0888 8.2990 8.2990 10.4777 10.4777 10.5013 10.5013 17.7024 17.7024 17.7636 17.7636 18.0141 18.0141 19.9230 19.9230 20.6290 20.6290 23.2478 23.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1476 PWs) bands (ev): -53.9684 -53.9684 -26.1155 -26.1155 -25.2055 -25.2055 -25.0371 -25.0371 -3.0069 -3.0069 7.9843 7.9843 10.4167 10.4167 10.4264 10.4264 17.9337 17.9337 17.9441 17.9441 18.0894 18.0894 20.6298 20.6298 20.6318 20.6318 22.4768 22.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7543 0.7543 0.5873 0.5873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 1463 PWs) bands (ev): -53.9636 -53.9636 -26.1146 -26.1146 -25.2026 -25.2026 -25.0482 -25.0482 -3.0452 -3.0452 8.2051 8.2051 10.3737 10.3737 10.5264 10.5264 17.5630 17.5630 17.9948 17.9948 18.1008 18.1008 20.2908 20.2908 20.3877 20.3877 23.2833 23.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 1470 PWs) bands (ev): -53.9620 -53.9620 -26.1160 -26.1160 -25.1968 -25.1968 -25.0768 -25.0768 -3.1429 -3.1429 8.7729 8.7729 10.3122 10.3122 10.8103 10.8103 16.6641 16.6641 18.1245 18.1245 18.1959 18.1959 19.7157 19.7157 19.7321 19.7321 24.7462 24.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5715 ( 1471 PWs) bands (ev): -53.9580 -53.9580 -26.1213 -26.1213 -25.1938 -25.1938 -25.1026 -25.1026 -3.2595 -3.2595 9.3167 9.3167 10.5579 10.5579 11.2040 11.2040 15.6287 15.6287 18.2936 18.2936 18.3519 18.3519 18.9299 18.9299 19.1975 19.1975 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6940 ( 1472 PWs) bands (ev): -53.9545 -53.9545 -26.1287 -26.1287 -25.2017 -25.2017 -25.1095 -25.1095 -3.3509 -3.3509 9.4764 9.4764 11.2749 11.2749 11.5715 11.5715 14.6848 14.6848 18.2393 18.2393 18.4555 18.4555 18.5017 18.5017 18.8463 18.8463 26.1752 26.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1476 PWs) bands (ev): -53.9537 -53.9537 -26.1323 -26.1323 -25.2077 -25.2077 -25.1085 -25.1085 -3.3852 -3.3852 9.4946 9.4946 11.7036 11.7036 11.7479 11.7479 14.2093 14.2093 17.9965 17.9965 18.5031 18.5031 18.5534 18.5534 18.7325 18.7325 26.4093 26.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 1455 PWs) bands (ev): -53.9891 -53.9891 -26.0226 -26.0226 -25.0685 -25.0685 -25.0238 -25.0238 -4.0447 -4.0447 10.6937 10.6937 11.9285 11.9285 12.0611 12.0611 16.0067 16.0067 17.0361 17.0361 17.0722 17.0722 17.7501 17.7501 18.4877 18.4877 21.2353 21.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 1450 PWs) bands (ev): -53.9914 -53.9914 -26.0129 -26.0129 -25.0551 -25.0551 -25.0168 -25.0168 -4.1407 -4.1407 11.1952 11.1952 11.8467 11.8467 12.2194 12.2194 16.4426 16.4426 16.4884 16.4884 16.9165 16.9165 17.5951 17.5951 18.4902 18.4902 20.6242 20.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 1468 PWs) bands (ev): -53.9836 -53.9836 -26.0485 -26.0485 -25.1062 -25.1062 -25.0385 -25.0385 -3.7874 -3.7874 9.9285 9.9285 11.4522 11.4522 11.7360 11.7360 16.0102 16.0102 17.3857 17.3857 17.5377 17.5377 17.9348 17.9348 19.1641 19.1641 22.3804 22.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7387 0.7387 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 1464 PWs) bands (ev): -53.9718 -53.9718 -26.0807 -26.0807 -25.1523 -25.1523 -25.0537 -25.0537 -3.4557 -3.4557 9.2273 9.2273 10.8663 10.8663 11.1708 11.1708 16.3858 16.3858 17.7042 17.7042 17.9707 17.9707 18.5324 18.5324 19.9377 19.9377 23.4762 23.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.7348 ( 1465 PWs) bands (ev): -53.9638 -53.9638 -26.1080 -26.1080 -25.1893 -25.1893 -25.0652 -25.0652 -3.1744 -3.1744 8.7060 8.7060 10.4486 10.4486 10.7226 10.7226 16.9615 16.9615 17.9549 17.9549 18.0822 18.0822 19.2928 19.2928 20.3288 20.3288 24.2049 24.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3912 0.3912 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.6124 ( 1474 PWs) bands (ev): -53.9630 -53.9630 -26.1189 -26.1189 -25.2034 -25.2034 -25.0701 -25.0701 -3.0633 -3.0633 8.5060 8.5060 10.3112 10.3112 10.5534 10.5534 17.4717 17.4717 17.7029 17.7029 18.1715 18.1715 19.7343 19.7343 20.3182 20.3182 24.4176 24.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 1461 PWs) bands (ev): -53.9790 -53.9790 -26.0587 -26.0587 -25.1260 -25.1260 -25.0338 -25.0338 -3.6597 -3.6597 9.6333 9.6333 11.1316 11.1316 11.4126 11.4126 16.3662 16.3662 17.4785 17.4785 17.5373 17.5373 18.7000 18.7000 19.4058 19.4058 22.4380 22.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0408 ( 1464 PWs) bands (ev): -53.9838 -53.9838 -26.0462 -26.0462 -25.1082 -25.1082 -25.0285 -25.0285 -3.7853 -3.7853 10.0304 10.0304 11.2101 11.2101 11.5829 11.5829 16.7678 16.7678 16.8080 16.8080 17.4614 17.4614 18.2301 18.2301 19.4932 19.4932 21.8989 21.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 1468 PWs) bands (ev): -53.9836 -53.9836 -26.0485 -26.0485 -25.1062 -25.1062 -25.0385 -25.0385 -3.7874 -3.7874 9.9285 9.9285 11.4522 11.4522 11.7360 11.7360 16.0102 16.0102 17.3857 17.3857 17.5377 17.5377 17.9348 17.9348 19.1641 19.1641 22.3804 22.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7387 0.7387 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 1460 PWs) bands (ev): -53.9754 -53.9754 -26.0647 -26.0647 -25.1244 -25.1244 -25.0547 -25.0547 -3.6674 -3.6674 9.5472 9.5472 11.5687 11.5687 11.7466 11.7466 15.4546 15.4546 17.7023 17.7023 17.8958 17.8958 18.0878 18.0878 18.9454 18.9454 23.3135 23.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3266 ( 1469 PWs) bands (ev): -53.9691 -53.9691 -26.0893 -26.0893 -25.1562 -25.1562 -25.0730 -25.0730 -3.4701 -3.4701 9.2584 9.2584 11.2745 11.2745 11.3923 11.3923 15.5089 15.5089 17.9617 17.9617 18.1333 18.1333 18.3319 18.3319 19.3373 19.3373 24.2493 24.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2814 0.2814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 1469 PWs) bands (ev): -53.9615 -53.9615 -26.1115 -26.1115 -25.1842 -25.1842 -25.0902 -25.0902 -3.2672 -3.2672 9.1431 9.1431 10.6559 10.6559 11.0035 11.0035 16.0270 16.0270 18.0934 18.0934 18.3033 18.3033 18.7146 18.7146 19.7152 19.7152 25.1708 25.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.6532 ( 1471 PWs) bands (ev): -53.9580 -53.9580 -26.1230 -26.1230 -25.1983 -25.1983 -25.1005 -25.1005 -3.1356 -3.1356 9.1166 9.1166 10.2091 10.2091 10.7234 10.7234 16.7485 16.7485 17.7937 17.7937 18.3374 18.3374 19.1620 19.1620 19.8600 19.8600 25.9367 25.9367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 1479 PWs) bands (ev): -53.9613 -53.9613 -26.1203 -26.1203 -25.1964 -25.1964 -25.0967 -25.0967 -3.1285 -3.1285 9.0349 9.0349 10.2692 10.2692 10.5992 10.5992 17.2523 17.2523 17.5014 17.5014 18.2133 18.2133 18.9401 18.9401 20.2191 20.2191 25.8258 25.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 1473 PWs) bands (ev): -53.9657 -53.9657 -26.1041 -26.1041 -25.1790 -25.1790 -25.0784 -25.0784 -3.2514 -3.2514 9.0249 9.0249 10.6519 10.6519 10.7001 10.7001 16.7648 16.7648 17.9145 17.9145 17.9985 17.9985 18.5939 18.5939 20.3290 20.3290 24.7121 24.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9262 0.9262 0.0255 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.2858 ( 1464 PWs) bands (ev): -53.9718 -53.9718 -26.0807 -26.0807 -25.1523 -25.1523 -25.0537 -25.0537 -3.4557 -3.4557 9.2273 9.2273 10.8663 10.8663 11.1708 11.1708 16.3858 16.3858 17.7042 17.7042 17.9707 17.9707 18.5324 18.5324 19.9377 19.9377 23.4762 23.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.2041 ( 1464 PWs) bands (ev): -53.9695 -53.9695 -26.0944 -26.0944 -25.1763 -25.1763 -25.0433 -25.0433 -3.2727 -3.2727 8.7092 8.7092 10.5811 10.5811 10.8552 10.8552 16.9474 16.9474 17.8704 17.8704 17.9569 17.9569 19.6616 19.6616 20.1048 20.1048 23.1646 23.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.3569 0.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0816 ( 1455 PWs) bands (ev): -53.9702 -53.9702 -26.0830 -26.0830 -25.1615 -25.1615 -25.0395 -25.0395 -3.3813 -3.3813 8.9724 8.9724 10.7200 10.7200 10.9309 10.9309 17.2100 17.2100 17.3067 17.3067 17.9153 17.9153 19.1501 19.1501 20.3011 20.3011 22.9016 22.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9223 0.9223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0408 ( 1464 PWs) bands (ev): -53.9718 -53.9718 -26.0807 -26.0807 -25.1523 -25.1523 -25.0537 -25.0537 -3.4557 -3.4557 9.2273 9.2273 10.8663 10.8663 11.1708 11.1708 16.3858 16.3858 17.7042 17.7042 17.9707 17.9707 18.5324 18.5324 19.9377 19.9377 23.4762 23.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1633 ( 1469 PWs) bands (ev): -53.9691 -53.9691 -26.0893 -26.0893 -25.1562 -25.1562 -25.0730 -25.0730 -3.4701 -3.4701 9.2584 9.2584 11.2745 11.2745 11.3923 11.3923 15.5089 15.5089 17.9617 17.9617 18.1333 18.1333 18.3319 18.3319 19.3373 19.3373 24.2493 24.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2814 0.2814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 1465 PWs) bands (ev): -53.9619 -53.9619 -26.1048 -26.1048 -25.1737 -25.1737 -25.0880 -25.0880 -3.4233 -3.4233 9.2520 9.2520 11.3651 11.3651 11.6000 11.6000 14.9638 14.9638 18.0580 18.0580 18.3548 18.3548 18.4150 18.4150 19.0555 19.0555 24.9230 24.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 1465 PWs) bands (ev): -53.9562 -53.9562 -26.1200 -26.1200 -25.1905 -25.1905 -25.1039 -25.1039 -3.3336 -3.3336 9.3592 9.3592 11.1976 11.1976 11.2345 11.2345 15.1512 15.1512 18.2057 18.2057 18.4221 18.4221 18.4836 18.4836 19.1454 19.1454 25.6945 25.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 1473 PWs) bands (ev): -53.9551 -53.9551 -26.1284 -26.1284 -25.1963 -25.1963 -25.1198 -25.1198 -3.2312 -3.2312 9.5880 9.5880 10.4479 10.4479 10.9681 10.9681 15.8285 15.8285 18.0686 18.0686 18.4754 18.4754 18.6804 18.6804 19.3044 19.3044 26.7386 26.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.5715 ( 1477 PWs) bands (ev): -53.9567 -53.9567 -26.1278 -26.1278 -25.1966 -25.1966 -25.1197 -25.1197 -3.1520 -3.1520 9.6349 9.6349 9.9389 9.9389 10.7277 10.7277 16.6794 16.6794 17.6947 17.6947 18.3826 18.3826 18.8133 18.8133 19.7392 19.7392 27.6540 27.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4491 ( 1479 PWs) bands (ev): -53.9613 -53.9613 -26.1203 -26.1203 -25.1964 -25.1964 -25.0967 -25.0967 -3.1285 -3.1285 9.0349 9.0349 10.2692 10.2692 10.5992 10.5992 17.2523 17.2523 17.5014 17.5014 18.2133 18.2133 18.9401 18.9401 20.2191 20.2191 25.8258 25.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 1465 PWs) bands (ev): -53.9638 -53.9638 -26.1080 -26.1080 -25.1893 -25.1893 -25.0652 -25.0652 -3.1744 -3.1744 8.7060 8.7060 10.4486 10.4486 10.7226 10.7226 16.9615 16.9615 17.9549 17.9549 18.0822 18.0822 19.2928 19.2928 20.3288 20.3288 24.2049 24.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3912 0.3912 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.1633 ( 1463 PWs) bands (ev): -53.9636 -53.9636 -26.1146 -26.1146 -25.2026 -25.2026 -25.0482 -25.0482 -3.0452 -3.0452 8.2051 8.2051 10.3737 10.3737 10.5264 10.5264 17.5630 17.5630 17.9948 17.9948 18.1008 18.1008 20.2908 20.2908 20.3877 20.3877 23.2833 23.2833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 1469 PWs) bands (ev): -53.9663 -53.9663 -26.1105 -26.1105 -25.1975 -25.1975 -25.0472 -25.0472 -3.0888 -3.0888 8.2990 8.2990 10.4777 10.4777 10.5013 10.5013 17.7024 17.7024 17.7636 17.7636 18.0141 18.0141 19.9230 19.9230 20.6290 20.6290 23.2478 23.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 1465 PWs) bands (ev): -53.9638 -53.9638 -26.1080 -26.1080 -25.1893 -25.1893 -25.0652 -25.0652 -3.1744 -3.1744 8.7060 8.7060 10.4486 10.4486 10.7226 10.7226 16.9615 16.9615 17.9549 17.9549 18.0822 18.0822 19.2928 19.2928 20.3288 20.3288 24.2049 24.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3912 0.3912 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.5307 ( 1469 PWs) bands (ev): -53.9615 -53.9615 -26.1115 -26.1115 -25.1842 -25.1842 -25.0902 -25.0902 -3.2672 -3.2672 9.1431 9.1431 10.6559 10.6559 11.0035 11.0035 16.0270 16.0270 18.0934 18.0934 18.3033 18.3033 18.7146 18.7146 19.7152 19.7152 25.1708 25.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.6532 ( 1465 PWs) bands (ev): -53.9562 -53.9562 -26.1200 -26.1200 -25.1905 -25.1905 -25.1039 -25.1039 -3.3336 -3.3336 9.3592 9.3592 11.1976 11.1976 11.2345 11.2345 15.1512 15.1512 18.2057 18.2057 18.4221 18.4221 18.4836 18.4836 19.1454 19.1454 25.6945 25.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 1472 PWs) bands (ev): -53.9545 -53.9545 -26.1287 -26.1287 -25.2017 -25.2017 -25.1095 -25.1095 -3.3509 -3.3509 9.4764 9.4764 11.2749 11.2749 11.5715 11.5715 14.6848 14.6848 18.2393 18.2393 18.4555 18.4555 18.5017 18.5017 18.8463 18.8463 26.1752 26.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 1470 PWs) bands (ev): -53.9527 -53.9527 -26.1314 -26.1314 -25.2024 -25.2024 -25.1169 -25.1169 -3.3127 -3.3127 9.5783 9.5783 11.1607 11.1607 11.1953 11.1953 15.0223 15.0223 18.3266 18.3266 18.3604 18.3604 18.5399 18.5399 18.9292 18.9292 26.8961 26.8961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.2041 ( 1473 PWs) bands (ev): -53.9551 -53.9551 -26.1284 -26.1284 -25.1963 -25.1963 -25.1198 -25.1198 -3.2312 -3.2312 9.5880 9.5880 10.4479 10.4479 10.9681 10.9681 15.8285 15.8285 18.0686 18.0686 18.4754 18.4754 18.6804 18.6804 19.3044 19.3044 26.7386 26.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.0816 ( 1471 PWs) bands (ev): -53.9580 -53.9580 -26.1230 -26.1230 -25.1983 -25.1983 -25.1005 -25.1005 -3.1356 -3.1356 9.1166 9.1166 10.2091 10.2091 10.7234 10.7234 16.7485 16.7485 17.7937 17.7937 18.3374 18.3374 19.1620 19.1620 19.8600 19.8600 25.9367 25.9367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 1474 PWs) bands (ev): -53.9630 -53.9630 -26.1189 -26.1189 -25.2034 -25.2034 -25.0701 -25.0701 -3.0633 -3.0633 8.5060 8.5060 10.3112 10.3112 10.5534 10.5534 17.4717 17.4717 17.7029 17.7029 18.1715 18.1715 19.7343 19.7343 20.3182 20.3182 24.4176 24.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 1454 PWs) bands (ev): -53.9640 -53.9640 -26.0946 -26.0946 -25.1677 -25.1677 -25.0672 -25.0672 -3.3704 -3.3704 9.0931 9.0931 10.7961 10.7961 11.2421 11.2421 15.9369 15.9369 18.0721 18.0721 18.1784 18.1784 18.8599 18.8599 19.5276 19.5276 24.1932 24.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 1464 PWs) bands (ev): -53.9718 -53.9718 -26.0807 -26.0807 -25.1523 -25.1523 -25.0537 -25.0537 -3.4557 -3.4557 9.2273 9.2273 10.8663 10.8663 11.1708 11.1708 16.3858 16.3858 17.7042 17.7042 17.9707 17.9707 18.5324 18.5324 19.9377 19.9377 23.4762 23.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 1478 PWs) bands (ev): -53.9773 -53.9773 -26.0755 -26.0755 -25.1464 -25.1464 -25.0498 -25.0498 -3.4887 -3.4887 9.3415 9.3415 10.8015 10.8015 11.1389 11.1389 17.0548 17.0548 17.1316 17.1316 17.8528 17.8528 18.3113 18.3113 20.2712 20.2712 23.1356 23.1356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 1469 PWs) bands (ev): -53.9615 -53.9615 -26.1115 -26.1115 -25.1842 -25.1842 -25.0902 -25.0902 -3.2672 -3.2672 9.1431 9.1431 10.6559 10.6559 11.0035 11.0035 16.0270 16.0270 18.0934 18.0934 18.3033 18.3033 18.7146 18.7146 19.7152 19.7152 25.1708 25.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 1468 PWs) bands (ev): -53.9559 -53.9559 -26.1236 -26.1236 -25.1914 -25.1914 -25.1148 -25.1148 -3.1856 -3.1856 9.3981 9.3981 10.4686 10.4686 10.5956 10.5956 16.5233 16.5233 17.7348 17.7348 18.4342 18.4342 18.6689 18.6689 19.7746 19.7746 26.4395 26.4395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6124 ( 1472 PWs) bands (ev): -53.9549 -53.9549 -26.1281 -26.1281 -25.1921 -25.1921 -25.1270 -25.1270 -3.1549 -3.1549 9.6658 9.6658 10.1281 10.1281 10.5334 10.5334 17.1120 17.1120 17.1878 17.1878 18.4794 18.4794 18.7332 18.7332 19.6918 19.6918 27.4314 27.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.1225 ( 1470 PWs) bands (ev): -53.9620 -53.9620 -26.1160 -26.1160 -25.1968 -25.1968 -25.0768 -25.0768 -3.1429 -3.1429 8.7729 8.7729 10.3122 10.3122 10.8103 10.8103 16.6641 16.6641 18.1245 18.1245 18.1959 18.1959 19.7157 19.7157 19.7321 19.7321 24.7462 24.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 1465 PWs) bands (ev): -53.9638 -53.9638 -26.1080 -26.1080 -25.1893 -25.1893 -25.0652 -25.0652 -3.1744 -3.1744 8.7060 8.7060 10.4486 10.4486 10.7226 10.7226 16.9615 16.9615 17.9549 17.9549 18.0822 18.0822 19.2928 19.2928 20.3288 20.3288 24.2049 24.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3912 0.3912 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.3674 ( 1469 PWs) bands (ev): -53.9660 -53.9660 -26.1028 -26.1028 -25.1819 -25.1819 -25.0675 -25.0675 -3.2163 -3.2163 8.8509 8.8509 10.5726 10.5726 10.6117 10.6117 17.4656 17.4656 17.4965 17.4965 17.9233 17.9233 18.8172 18.8172 20.6273 20.6273 24.2776 24.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8683 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.4899 ( 1473 PWs) bands (ev): -53.9657 -53.9657 -26.1041 -26.1041 -25.1790 -25.1790 -25.0784 -25.0784 -3.2514 -3.2514 9.0249 9.0249 10.6519 10.6519 10.7001 10.7001 16.7648 16.7648 17.9145 17.9145 17.9985 17.9985 18.5939 18.5939 20.3290 20.3290 24.7121 24.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9262 0.9262 0.0255 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.6124 ( 1469 PWs) bands (ev): -53.9615 -53.9615 -26.1115 -26.1115 -25.1842 -25.1842 -25.0902 -25.0902 -3.2672 -3.2672 9.1431 9.1431 10.6559 10.6559 11.0035 11.0035 16.0270 16.0270 18.0934 18.0934 18.3033 18.3033 18.7146 18.7146 19.7152 19.7152 25.1708 25.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.4899 ( 1471 PWs) bands (ev): -53.9580 -53.9580 -26.1213 -26.1213 -25.1938 -25.1938 -25.1026 -25.1026 -3.2595 -3.2595 9.3167 9.3167 10.5579 10.5579 11.2040 11.2040 15.6287 15.6287 18.2936 18.2936 18.3519 18.3519 18.9299 18.9299 19.1975 19.1975 25.7757 25.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.3674 ( 1473 PWs) bands (ev): -53.9551 -53.9551 -26.1284 -26.1284 -25.1963 -25.1963 -25.1198 -25.1198 -3.2312 -3.2312 9.5880 9.5880 10.4479 10.4479 10.9681 10.9681 15.8285 15.8285 18.0686 18.0686 18.4754 18.4754 18.6804 18.6804 19.3044 19.3044 26.7386 26.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.2449 ( 1464 PWs) bands (ev): -53.9514 -53.9514 -26.1301 -26.1301 -25.1896 -25.1896 -25.1349 -25.1349 -3.1917 -3.1917 9.8614 9.8614 10.3986 10.3986 10.4278 10.4278 16.4386 16.4386 17.6586 17.6586 18.5089 18.5089 18.5838 18.5838 19.4769 19.4769 27.6940 27.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928-0.1225 ( 1472 PWs) bands (ev): -53.9549 -53.9549 -26.1281 -26.1281 -25.1921 -25.1921 -25.1270 -25.1270 -3.1549 -3.1549 9.6658 9.6658 10.1281 10.1281 10.5334 10.5334 17.1120 17.1120 17.1878 17.1878 18.4794 18.4794 18.7332 18.7332 19.6918 19.6918 27.4314 27.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 1471 PWs) bands (ev): -53.9580 -53.9580 -26.1230 -26.1230 -25.1983 -25.1983 -25.1005 -25.1005 -3.1356 -3.1356 9.1166 9.1166 10.2091 10.2091 10.7234 10.7234 16.7485 16.7485 17.7937 17.7937 18.3374 18.3374 19.1620 19.1620 19.8600 19.8600 25.9367 25.9367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 1477 PWs) bands (ev): -53.9630 -53.9630 -26.1190 -26.1190 -25.2017 -25.2017 -25.0778 -25.0778 -3.0815 -3.0815 8.6574 8.6574 10.2800 10.2800 10.5720 10.5720 17.3955 17.3955 17.8817 17.8817 17.9412 17.9412 19.4128 19.4128 20.4018 20.4018 24.8499 24.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.6381 0.6381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.2041 ( 1474 PWs) bands (ev): -53.9630 -53.9630 -26.1189 -26.1189 -25.2034 -25.2034 -25.0701 -25.0701 -3.0633 -3.0633 8.5060 8.5060 10.3112 10.3112 10.5534 10.5534 17.4717 17.4717 17.7029 17.7029 18.1715 18.1715 19.7343 19.7343 20.3182 20.3182 24.4176 24.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 1479 PWs) bands (ev): -53.9613 -53.9613 -26.1203 -26.1203 -25.1964 -25.1964 -25.0967 -25.0967 -3.1285 -3.1285 9.0349 9.0349 10.2692 10.2692 10.5992 10.5992 17.2523 17.2523 17.5014 17.5014 18.2133 18.2133 18.9401 18.9401 20.2191 20.2191 25.8258 25.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 1468 PWs) bands (ev): -53.9559 -53.9559 -26.1236 -26.1236 -25.1914 -25.1914 -25.1148 -25.1148 -3.1856 -3.1856 9.3981 9.3981 10.4686 10.4686 10.5956 10.5956 16.5233 16.5233 17.7348 17.7348 18.4342 18.4342 18.6689 18.6689 19.7746 19.7746 26.4395 26.4395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.5307 ( 1473 PWs) bands (ev): -53.9551 -53.9551 -26.1284 -26.1284 -25.1963 -25.1963 -25.1198 -25.1198 -3.2312 -3.2312 9.5880 9.5880 10.4479 10.4479 10.9681 10.9681 15.8285 15.8285 18.0686 18.0686 18.4754 18.4754 18.6804 18.6804 19.3044 19.3044 26.7386 26.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 1476 PWs) bands (ev): -53.9552 -53.9552 -26.1306 -26.1306 -25.2013 -25.2013 -25.1184 -25.1184 -3.2485 -3.2485 9.6608 9.6608 10.3765 10.3765 11.2110 11.2110 15.5209 15.5209 18.3187 18.3187 18.3726 18.3726 18.8869 18.8869 18.9603 18.9603 27.2840 27.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.0408 ( 1468 PWs) bands (ev): -53.9556 -53.9556 -26.1257 -26.1257 -25.2000 -25.2000 -25.1075 -25.1075 -3.1446 -3.1446 9.3525 9.3525 10.0169 10.0169 10.8383 10.8383 16.5173 16.5173 18.1066 18.1066 18.1605 18.1605 19.0537 19.0537 19.7779 19.7779 26.6123 26.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.1633 ( 1471 PWs) bands (ev): -53.9580 -53.9580 -26.1230 -26.1230 -25.1983 -25.1983 -25.1005 -25.1005 -3.1356 -3.1356 9.1166 9.1166 10.2091 10.2091 10.7234 10.7234 16.7485 16.7485 17.7937 17.7937 18.3374 18.3374 19.1620 19.1620 19.8600 19.8600 25.9367 25.9367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.2858 ( 1479 PWs) bands (ev): -53.9613 -53.9613 -26.1203 -26.1203 -25.1964 -25.1964 -25.0967 -25.0967 -3.1285 -3.1285 9.0349 9.0349 10.2692 10.2692 10.5992 10.5992 17.2523 17.2523 17.5014 17.5014 18.2133 18.2133 18.9401 18.9401 20.2191 20.2191 25.8258 25.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 1472 PWs) bands (ev): -53.9600 -53.9600 -26.1186 -26.1186 -25.1956 -25.1956 -25.0948 -25.0948 -3.1259 -3.1259 9.0344 9.0344 10.2018 10.2018 10.6121 10.6121 17.3658 17.3658 17.7895 17.7895 17.8775 17.8775 18.8021 18.8021 20.4161 20.4161 25.9343 25.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 1477 PWs) bands (ev): -53.9567 -53.9567 -26.1278 -26.1278 -25.1966 -25.1966 -25.1197 -25.1197 -3.1520 -3.1520 9.6349 9.6349 9.9389 9.9389 10.7277 10.7277 16.6794 16.6794 17.6947 17.6947 18.3826 18.3826 18.8133 18.8133 19.7392 19.7392 27.6540 27.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.2041 ( 1472 PWs) bands (ev): -53.9549 -53.9549 -26.1281 -26.1281 -25.1921 -25.1921 -25.1270 -25.1270 -3.1549 -3.1549 9.6658 9.6658 10.1281 10.1281 10.5334 10.5334 17.1120 17.1120 17.1878 17.1878 18.4794 18.4794 18.7332 18.7332 19.6918 19.6918 27.4314 27.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.9489 ev ! total energy = -203.65158947 Ry Harris-Foulkes estimate = -203.65158947 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -60.47304833 Ry hartree contribution = 42.78638282 Ry xc contribution = -27.36877711 Ry ewald contribution = -158.59583677 Ry smearing contrib. (-TS) = -0.00031010 Ry convergence has been achieved in 13 iterations Writing output data file CrO.save init_run : 1.02s CPU 1.24s WALL ( 1 calls) electrons : 32.07s CPU 38.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.86s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.70s CPU 34.98s WALL ( 13 calls) sum_band : 3.19s CPU 3.27s WALL ( 13 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.00s CPU 0.01s WALL ( 14 calls) newd : 0.12s CPU 0.13s WALL ( 14 calls) mix_rho : 0.02s CPU 0.01s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 3132 calls) cegterg : 27.76s CPU 28.72s WALL ( 1508 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.11s WALL ( 1508 calls) addusdens : 0.00s CPU 0.01s WALL ( 13 calls) Called by *egterg: h_psi : 14.85s CPU 15.54s WALL ( 5142 calls) s_psi : 0.16s CPU 0.20s WALL ( 5142 calls) g_psi : 0.05s CPU 0.03s WALL ( 3518 calls) cdiaghg : 11.24s CPU 11.32s WALL ( 5026 calls) cegterg:over : 0.69s CPU 0.78s WALL ( 3518 calls) cegterg:upda : 0.56s CPU 0.58s WALL ( 3518 calls) cegterg:last : 0.25s CPU 0.28s WALL ( 1508 calls) cdiaghg:chol : 0.60s CPU 0.60s WALL ( 5026 calls) cdiaghg:inve : 0.10s CPU 0.15s WALL ( 5026 calls) cdiaghg:para : 0.84s CPU 0.80s WALL ( 10052 calls) Called by h_psi: h_psi:vloc : 13.48s CPU 14.11s WALL ( 5142 calls) h_psi:vnl : 1.35s CPU 1.40s WALL ( 5142 calls) add_vuspsi : 0.70s CPU 0.75s WALL ( 5142 calls) General routines calbec : 0.84s CPU 0.86s WALL ( 6650 calls) fft : 0.02s CPU 0.02s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 15.31s CPU 15.98s WALL ( 507048 calls) interpolate : 0.02s CPU 0.01s WALL ( 108 calls) Parallel routines fft_scatter : 9.51s CPU 9.94s WALL ( 507574 calls) PWSCF : 35.38s CPU 47.74s WALL This run was terminated on: 17:35: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=